USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 88 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 209 N LYS A 13 -3.218 1.287 -0.849 1.00 0.00 N ATOM 210 CA LYS A 13 -2.285 1.730 0.173 1.00 0.00 C ATOM 211 C LYS A 13 -1.276 0.614 0.454 1.00 0.00 C ATOM 212 O LYS A 13 -0.092 0.878 0.651 1.00 0.00 O ATOM 213 CB LYS A 13 -3.039 2.204 1.417 1.00 0.00 C ATOM 214 CG LYS A 13 -3.831 3.480 1.124 1.00 0.00 C ATOM 215 CD LYS A 13 -2.942 4.719 1.245 1.00 0.00 C ATOM 216 CE LYS A 13 -3.752 5.999 1.032 1.00 0.00 C ATOM 217 NZ LYS A 13 -2.878 7.189 1.138 1.00 0.00 N ATOM 0 HA LYS A 13 -1.718 2.593 -0.177 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.717 1.421 1.756 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.333 2.388 2.227 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.253 3.428 0.120 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.668 3.560 1.818 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.474 4.740 2.229 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.138 4.667 0.511 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.228 5.976 0.052 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.550 6.059 1.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.444 8.049 0.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.443 7.218 2.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.132 7.137 0.415 1.00 0.00 H new ATOM 231 N ALA A 14 -1.784 -0.610 0.462 1.00 0.00 N ATOM 232 CA ALA A 14 -0.934 -1.771 0.669 1.00 0.00 C ATOM 233 C ALA A 14 0.062 -1.880 -0.487 1.00 0.00 C ATOM 234 O ALA A 14 1.211 -2.271 -0.286 1.00 0.00 O ATOM 235 CB ALA A 14 -1.803 -3.022 0.809 1.00 0.00 C ATOM 0 H ALA A 14 -2.773 -0.823 0.329 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.361 -1.668 1.590 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.165 -3.892 0.964 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.473 -2.906 1.661 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.391 -3.160 -0.098 1.00 0.00 H new ATOM 241 N ILE A 15 -0.415 -1.528 -1.672 1.00 0.00 N ATOM 242 CA ILE A 15 0.413 -1.600 -2.864 1.00 0.00 C ATOM 243 C ILE A 15 1.466 -0.490 -2.817 1.00 0.00 C ATOM 244 O ILE A 15 2.637 -0.728 -3.107 1.00 0.00 O ATOM 245 CB ILE A 15 -0.455 -1.573 -4.123 1.00 0.00 C ATOM 246 CG1 ILE A 15 -1.374 -2.795 -4.182 1.00 0.00 C ATOM 247 CG2 ILE A 15 0.406 -1.441 -5.380 1.00 0.00 C ATOM 248 CD1 ILE A 15 -2.416 -2.644 -5.292 1.00 0.00 C ATOM 0 H ILE A 15 -1.365 -1.192 -1.832 1.00 0.00 H new ATOM 0 HA ILE A 15 0.951 -2.548 -2.897 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.095 -0.692 -4.078 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.781 -3.693 -4.355 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.875 -2.924 -3.223 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -0.236 -1.424 -6.261 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.980 -0.516 -5.332 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.088 -2.289 -5.444 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.056 -3.526 -5.312 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -3.023 -1.759 -5.103 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.912 -2.539 -6.253 1.00 0.00 H new ATOM 260 N SER A 16 1.009 0.698 -2.452 1.00 0.00 N ATOM 261 CA SER A 16 1.895 1.846 -2.365 1.00 0.00 C ATOM 262 C SER A 16 3.007 1.573 -1.348 1.00 0.00 C ATOM 263 O SER A 16 4.164 1.917 -1.582 1.00 0.00 O ATOM 264 CB SER A 16 1.124 3.110 -1.980 1.00 0.00 C ATOM 265 OG SER A 16 0.234 3.526 -3.012 1.00 0.00 O ATOM 0 H SER A 16 0.036 0.891 -2.213 1.00 0.00 H new ATOM 0 HA SER A 16 2.340 2.009 -3.347 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.559 2.926 -1.066 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.829 3.913 -1.763 1.00 0.00 H new ATOM 0 HG SER A 16 -0.241 4.335 -2.728 1.00 0.00 H new ATOM 271 N TYR A 17 2.615 0.956 -0.243 1.00 0.00 N ATOM 272 CA TYR A 17 3.559 0.657 0.821 1.00 0.00 C ATOM 273 C TYR A 17 4.537 -0.439 0.395 1.00 0.00 C ATOM 274 O TYR A 17 5.703 -0.422 0.788 1.00 0.00 O ATOM 275 CB TYR A 17 2.721 0.148 1.996 1.00 0.00 C ATOM 276 CG TYR A 17 3.533 -0.142 3.260 1.00 0.00 C ATOM 277 CD1 TYR A 17 3.768 0.865 4.175 1.00 0.00 C ATOM 278 CD2 TYR A 17 4.031 -1.409 3.484 1.00 0.00 C ATOM 279 CE1 TYR A 17 4.533 0.592 5.364 1.00 0.00 C ATOM 280 CE2 TYR A 17 4.796 -1.681 4.674 1.00 0.00 C ATOM 281 CZ TYR A 17 5.009 -0.667 5.556 1.00 0.00 C ATOM 282 OH TYR A 17 5.731 -0.924 6.679 1.00 0.00 O ATOM 0 H TYR A 17 1.657 0.655 -0.061 1.00 0.00 H new ATOM 0 HA TYR A 17 4.143 1.541 1.075 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.955 0.888 2.230 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.203 -0.762 1.692 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.378 1.857 3.999 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.847 -2.196 2.768 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.725 1.371 6.088 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.192 -2.668 4.862 1.00 0.00 H new ATOM 0 HH TYR A 17 6.005 -1.865 6.683 1.00 0.00 H new ATOM 292 N ALA A 18 4.026 -1.366 -0.403 1.00 0.00 N ATOM 293 CA ALA A 18 4.847 -2.454 -0.906 1.00 0.00 C ATOM 294 C ALA A 18 5.908 -1.891 -1.855 1.00 0.00 C ATOM 295 O ALA A 18 7.067 -2.300 -1.809 1.00 0.00 O ATOM 296 CB ALA A 18 3.954 -3.496 -1.583 1.00 0.00 C ATOM 0 H ALA A 18 3.054 -1.386 -0.713 1.00 0.00 H new ATOM 0 HA ALA A 18 5.367 -2.952 -0.088 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.570 -4.312 -1.961 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.238 -3.886 -0.860 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.418 -3.033 -2.411 1.00 0.00 H new ATOM 302 N VAL A 19 5.474 -0.960 -2.692 1.00 0.00 N ATOM 303 CA VAL A 19 6.365 -0.353 -3.665 1.00 0.00 C ATOM 304 C VAL A 19 7.418 0.482 -2.932 1.00 0.00 C ATOM 305 O VAL A 19 8.607 0.397 -3.238 1.00 0.00 O ATOM 306 CB VAL A 19 5.559 0.460 -4.680 1.00 0.00 C ATOM 307 CG1 VAL A 19 6.468 1.390 -5.485 1.00 0.00 C ATOM 308 CG2 VAL A 19 4.757 -0.459 -5.604 1.00 0.00 C ATOM 0 H VAL A 19 4.516 -0.611 -2.716 1.00 0.00 H new ATOM 0 HA VAL A 19 6.892 -1.121 -4.231 1.00 0.00 H new ATOM 0 HB VAL A 19 4.853 1.080 -4.128 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.869 1.956 -6.199 1.00 0.00 H new ATOM 0 HG12 VAL A 19 6.974 2.079 -4.809 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.210 0.799 -6.022 1.00 0.00 H new ATOM 0 HG21 VAL A 19 4.193 0.143 -6.316 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.438 -1.116 -6.144 1.00 0.00 H new ATOM 0 HG23 VAL A 19 4.068 -1.060 -5.011 1.00 0.00 H new ATOM 318 N LYS A 20 6.944 1.270 -1.979 1.00 0.00 N ATOM 319 CA LYS A 20 7.827 2.130 -1.210 1.00 0.00 C ATOM 320 C LYS A 20 8.857 1.269 -0.475 1.00 0.00 C ATOM 321 O LYS A 20 10.044 1.587 -0.467 1.00 0.00 O ATOM 322 CB LYS A 20 7.017 3.041 -0.286 1.00 0.00 C ATOM 323 CG LYS A 20 6.315 4.144 -1.082 1.00 0.00 C ATOM 324 CD LYS A 20 7.218 5.368 -1.236 1.00 0.00 C ATOM 325 CE LYS A 20 6.487 6.502 -1.958 1.00 0.00 C ATOM 326 NZ LYS A 20 7.363 7.689 -2.080 1.00 0.00 N ATOM 0 H LYS A 20 5.959 1.331 -1.721 1.00 0.00 H new ATOM 0 HA LYS A 20 8.381 2.796 -1.872 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.277 2.451 0.255 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.675 3.488 0.459 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.037 3.767 -2.066 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.392 4.430 -0.578 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.545 5.709 -0.254 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.114 5.095 -1.793 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.176 6.169 -2.948 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.582 6.765 -1.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.851 8.449 -2.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.639 8.015 -1.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.215 7.438 -2.622 1.00 0.00 H new ATOM 340 N LYS A 21 8.364 0.195 0.124 1.00 0.00 N ATOM 341 CA LYS A 21 9.225 -0.713 0.863 1.00 0.00 C ATOM 342 C LYS A 21 10.302 -1.264 -0.076 1.00 0.00 C ATOM 343 O LYS A 21 11.480 -1.295 0.276 1.00 0.00 O ATOM 344 CB LYS A 21 8.395 -1.798 1.550 1.00 0.00 C ATOM 345 CG LYS A 21 9.287 -2.731 2.373 1.00 0.00 C ATOM 346 CD LYS A 21 8.463 -3.841 3.029 1.00 0.00 C ATOM 347 CE LYS A 21 9.370 -4.859 3.723 1.00 0.00 C ATOM 348 NZ LYS A 21 9.890 -4.307 4.994 1.00 0.00 N ATOM 0 H LYS A 21 7.378 -0.067 0.113 1.00 0.00 H new ATOM 0 HA LYS A 21 9.740 -0.183 1.664 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.650 -1.336 2.198 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.852 -2.375 0.801 1.00 0.00 H new ATOM 0 HG2 LYS A 21 10.050 -3.171 1.730 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.808 -2.158 3.140 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.775 -3.408 3.755 1.00 0.00 H new ATOM 0 HD3 LYS A 21 7.857 -4.343 2.275 1.00 0.00 H new ATOM 0 HE2 LYS A 21 8.815 -5.776 3.918 1.00 0.00 H new ATOM 0 HE3 LYS A 21 10.200 -5.122 3.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 10.504 -5.010 5.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 10.437 -3.444 4.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 9.095 -4.078 5.624 1.00 0.00 H new ATOM 362 N ALA A 22 9.857 -1.684 -1.252 1.00 0.00 N ATOM 363 CA ALA A 22 10.703 -2.473 -2.132 1.00 0.00 C ATOM 364 C ALA A 22 11.429 -1.541 -3.104 1.00 0.00 C ATOM 365 O ALA A 22 12.133 -2.002 -4.001 1.00 0.00 O ATOM 366 CB ALA A 22 9.852 -3.520 -2.854 1.00 0.00 C ATOM 0 H ALA A 22 8.923 -1.493 -1.615 1.00 0.00 H new ATOM 0 HA ALA A 22 11.461 -3.007 -1.559 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.486 -4.112 -3.514 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.381 -4.174 -2.121 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.082 -3.020 -3.442 1.00 0.00 H new